FMO DATABASE

FMODB ID: JLZM9

Calculation Name: 2QK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2893864.484764
FMO2-HF: Nuclear repulsion	2801456.961005
FMO2-HF: Total energy	-92407.523759
FMO2-MP2: Total energy	-92677.420749

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:264:GLY)

Summations of interaction energy for fragment #1(A:264:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.933	-4.658	4.607	-2.523	-3.362	-0.004

Interaction energy analysis for fragmet #1(A:264:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	266	HIS	0	0.038	-0.008	3.797	-0.090	1.040	-0.002	-0.490	-0.639	0.002
4	A	267	MET	0	-0.023	-0.013	1.962	-1.572	-1.889	4.602	-1.933	-2.353	-0.005
5	A	268	ASP	-1	-0.807	-0.903	3.533	-4.742	-4.280	0.007	-0.100	-0.370	-0.001
6	A	269	LEU	0	-0.065	-0.016	5.860	0.692	0.692	0.000	0.000	0.000	0.000
7	A	270	LEU	0	-0.121	-0.069	6.709	0.326	0.326	0.000	0.000	0.000	0.000
8	A	271	ASP	-1	-0.907	-0.957	8.217	-0.918	-0.918	0.000	0.000	0.000	0.000
9	A	272	PRO	0	-0.100	-0.056	9.890	0.104	0.104	0.000	0.000	0.000	0.000
10	A	273	VAL	0	0.039	0.024	12.970	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	274	ASP	-1	-0.781	-0.867	15.405	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	275	ILE	0	-0.019	-0.029	18.464	0.008	0.008	0.000	0.000	0.000	0.000
13	A	276	LEU	0	-0.015	-0.007	20.508	0.025	0.025	0.000	0.000	0.000	0.000
14	A	277	SER	0	-0.080	-0.056	21.503	0.014	0.014	0.000	0.000	0.000	0.000
15	A	278	LYS	1	0.859	0.933	15.440	0.423	0.423	0.000	0.000	0.000	0.000
16	A	279	MET	0	-0.064	-0.010	22.525	0.011	0.011	0.000	0.000	0.000	0.000
17	A	280	PRO	0	0.004	0.011	25.580	0.000	0.000	0.000	0.000	0.000	0.000
18	A	281	LYS	1	0.979	0.975	28.411	0.107	0.107	0.000	0.000	0.000	0.000
19	A	282	ASP	-1	-0.852	-0.929	31.130	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	283	PHE	0	-0.016	-0.006	29.107	0.007	0.007	0.000	0.000	0.000	0.000
21	A	284	TYR	0	0.047	-0.002	29.920	0.008	0.008	0.000	0.000	0.000	0.000
22	A	285	ASP	-1	-0.862	-0.926	34.549	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	286	LYS	1	0.901	0.946	33.427	0.084	0.084	0.000	0.000	0.000	0.000
24	A	287	LEU	0	-0.078	-0.029	32.569	0.006	0.006	0.000	0.000	0.000	0.000
25	A	288	GLU	-1	-0.843	-0.897	36.640	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	289	GLU	-1	-0.913	-0.939	39.555	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	290	LYS	1	0.966	0.975	41.385	0.036	0.036	0.000	0.000	0.000	0.000
28	A	291	LYS	1	0.939	0.977	41.532	0.041	0.041	0.000	0.000	0.000	0.000
29	A	292	TRP	0	0.085	0.023	36.731	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	293	THR	0	0.021	-0.001	37.319	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	294	LEU	0	0.004	0.016	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	295	ARG	1	0.785	0.872	35.384	0.038	0.038	0.000	0.000	0.000	0.000
33	A	296	LYS	1	0.778	0.858	32.721	0.049	0.049	0.000	0.000	0.000	0.000
34	A	297	GLU	-1	-0.868	-0.922	31.659	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	298	SER	0	-0.019	-0.013	30.096	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	299	LEU	0	-0.019	-0.018	28.862	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	300	GLU	-1	-0.788	-0.879	27.619	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	301	VAL	0	-0.017	0.000	24.833	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	302	LEU	0	0.001	0.003	23.900	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	303	GLU	-1	-0.882	-0.977	23.245	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	304	LYS	1	0.929	0.984	19.411	0.171	0.171	0.000	0.000	0.000	0.000
42	A	305	LEU	0	-0.004	0.001	19.452	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	306	LEU	0	-0.040	-0.028	18.418	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	307	THR	0	-0.061	-0.029	18.243	0.006	0.006	0.000	0.000	0.000	0.000
45	A	308	ASP	-1	-0.919	-0.961	15.375	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	309	HIS	0	-0.041	-0.016	13.454	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	310	PRO	0	0.036	0.016	12.128	0.034	0.034	0.000	0.000	0.000	0.000
48	A	311	LYS	1	0.916	0.985	12.197	0.356	0.356	0.000	0.000	0.000	0.000
49	A	312	LEU	0	0.002	0.012	14.214	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	313	GLU	-1	-0.837	-0.919	17.215	-0.331	-0.331	0.000	0.000	0.000	0.000
51	A	314	ASN	0	-0.040	-0.020	18.176	0.040	0.040	0.000	0.000	0.000	0.000
52	A	315	GLY	0	0.079	0.033	21.475	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	316	GLU	-1	-0.919	-0.951	24.543	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	317	TYR	0	-0.004	-0.026	20.962	0.008	0.008	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.010	0.008	27.724	0.008	0.008	0.000	0.000	0.000	0.000
56	A	319	ALA	0	0.009	0.000	31.393	0.007	0.007	0.000	0.000	0.000	0.000
57	A	320	LEU	0	0.058	0.040	25.995	0.007	0.007	0.000	0.000	0.000	0.000
58	A	321	VAL	0	0.038	0.008	28.743	0.008	0.008	0.000	0.000	0.000	0.000
59	A	322	SER	0	-0.077	-0.041	30.958	0.010	0.010	0.000	0.000	0.000	0.000
60	A	323	ALA	0	0.038	0.026	32.521	0.006	0.006	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.017	0.007	28.046	0.006	0.006	0.000	0.000	0.000	0.000
62	A	325	LYS	1	0.947	0.969	32.757	0.062	0.062	0.000	0.000	0.000	0.000
63	A	326	LYS	1	0.808	0.902	35.349	0.057	0.057	0.000	0.000	0.000	0.000
64	A	327	VAL	0	0.000	0.009	34.950	0.004	0.004	0.000	0.000	0.000	0.000
65	A	328	ILE	0	-0.003	-0.007	32.278	0.005	0.005	0.000	0.000	0.000	0.000
66	A	329	THR	0	-0.049	-0.059	36.767	0.004	0.004	0.000	0.000	0.000	0.000
67	A	330	LYS	1	0.886	0.940	40.111	0.034	0.034	0.000	0.000	0.000	0.000
68	A	331	ASP	-1	-0.767	-0.841	39.073	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	332	SER	0	-0.012	-0.003	41.076	0.002	0.002	0.000	0.000	0.000	0.000
70	A	333	ASN	0	-0.003	-0.001	39.601	0.004	0.004	0.000	0.000	0.000	0.000
71	A	334	VAL	0	0.063	0.008	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	335	VAL	0	-0.018	-0.007	34.892	0.001	0.001	0.000	0.000	0.000	0.000
73	A	336	LEU	0	-0.002	0.003	34.589	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	337	VAL	0	-0.020	0.009	34.380	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	338	ALA	0	-0.003	-0.006	33.240	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	339	MET	0	0.018	0.017	29.032	0.001	0.001	0.000	0.000	0.000	0.000
77	A	340	ALA	0	0.023	0.016	29.526	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	341	GLY	0	0.013	-0.002	30.231	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	342	LYS	1	0.846	0.901	24.427	0.012	0.012	0.000	0.000	0.000	0.000
80	A	343	CYS	0	-0.009	0.000	25.503	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	344	LEU	0	0.003	0.005	25.422	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	345	ALA	0	0.010	0.010	25.822	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	346	LEU	0	-0.035	-0.019	20.511	0.003	0.003	0.000	0.000	0.000	0.000
84	A	347	LEU	0	0.028	0.029	21.165	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	348	ALA	0	-0.010	-0.014	22.423	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	349	LYS	1	0.921	0.945	19.462	0.004	0.004	0.000	0.000	0.000	0.000
87	A	350	GLY	0	0.034	0.032	17.732	0.002	0.002	0.000	0.000	0.000	0.000
88	A	351	LEU	0	0.012	0.002	18.008	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	352	ALA	0	0.012	0.015	19.352	0.002	0.002	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.958	0.965	21.325	0.037	0.037	0.000	0.000	0.000	0.000
91	A	354	ARG	1	0.756	0.887	17.799	0.209	0.209	0.000	0.000	0.000	0.000
92	A	355	PHE	0	0.029	0.009	23.671	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	356	SER	0	-0.001	-0.009	25.913	0.006	0.006	0.000	0.000	0.000	0.000
94	A	357	ASN	0	-0.024	-0.012	28.655	0.012	0.012	0.000	0.000	0.000	0.000
95	A	358	TYR	0	0.022	0.017	26.756	0.004	0.004	0.000	0.000	0.000	0.000
96	A	359	ALA	0	0.012	0.012	30.159	0.005	0.005	0.000	0.000	0.000	0.000
97	A	360	SER	0	0.046	0.017	31.820	0.003	0.003	0.000	0.000	0.000	0.000
98	A	361	ALA	0	0.003	0.015	35.186	0.003	0.003	0.000	0.000	0.000	0.000
99	A	362	CYS	0	-0.076	-0.042	32.454	0.000	0.000	0.000	0.000	0.000	0.000
100	A	363	VAL	0	0.015	0.012	33.742	0.003	0.003	0.000	0.000	0.000	0.000
101	A	364	PRO	0	0.065	0.029	35.898	0.003	0.003	0.000	0.000	0.000	0.000
102	A	365	SER	0	-0.035	-0.016	37.289	0.001	0.001	0.000	0.000	0.000	0.000
103	A	366	LEU	0	-0.013	-0.009	32.285	0.001	0.001	0.000	0.000	0.000	0.000
104	A	367	LEU	0	-0.010	-0.002	36.813	0.003	0.003	0.000	0.000	0.000	0.000
105	A	368	GLU	-1	-0.824	-0.916	39.277	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	369	LYS	1	0.853	0.934	38.477	0.024	0.024	0.000	0.000	0.000	0.000
107	A	370	PHE	0	-0.017	-0.009	35.293	0.001	0.001	0.000	0.000	0.000	0.000
108	A	371	LYN	0	0.002	0.014	40.793	0.002	0.002	0.000	0.000	0.000	0.000
109	A	372	GLU	-1	-0.941	-0.964	40.496	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	373	LYS	1	0.961	0.962	41.319	0.000	0.000	0.000	0.000	0.000	0.000
111	A	374	LYS	1	0.938	0.977	39.523	0.011	0.011	0.000	0.000	0.000	0.000
112	A	375	PRO	0	0.084	0.032	37.749	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	376	ASN	0	-0.023	-0.014	34.432	0.001	0.001	0.000	0.000	0.000	0.000
114	A	377	VAL	0	0.028	0.020	34.084	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	378	VAL	0	0.032	0.021	35.025	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	379	THR	0	-0.027	-0.026	30.581	0.002	0.002	0.000	0.000	0.000	0.000
117	A	380	ALA	0	0.019	0.017	30.339	0.001	0.001	0.000	0.000	0.000	0.000
118	A	381	LEU	0	0.004	0.002	30.799	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	382	ARG	1	0.797	0.867	32.239	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	383	GLU	-1	-0.827	-0.887	25.721	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	384	ALA	0	-0.017	-0.008	27.716	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	385	ILE	0	0.007	-0.008	29.063	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	386	ASP	-1	-0.803	-0.875	28.299	0.009	0.009	0.000	0.000	0.000	0.000
124	A	387	ALA	0	-0.059	-0.027	24.620	0.002	0.002	0.000	0.000	0.000	0.000
125	A	388	ILE	0	0.020	0.005	25.935	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	389	TYR	0	-0.019	-0.015	28.322	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	390	ALA	0	-0.001	0.012	24.593	0.001	0.001	0.000	0.000	0.000	0.000
128	A	391	SER	0	-0.109	-0.063	25.745	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	392	THR	0	0.006	-0.010	26.907	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	393	SER	0	0.014	0.007	30.413	0.005	0.005	0.000	0.000	0.000	0.000
131	A	394	LEU	0	0.055	0.013	33.116	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	395	GLU	-1	-0.845	-0.918	36.373	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	396	ALA	0	-0.028	-0.009	35.023	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	397	GLN	0	-0.008	-0.019	34.378	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	398	GLN	0	-0.045	-0.032	37.855	0.003	0.003	0.000	0.000	0.000	0.000
136	A	399	GLU	-1	-0.910	-0.948	40.959	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	400	SER	0	0.050	0.022	39.405	0.001	0.001	0.000	0.000	0.000	0.000
138	A	401	ILE	0	-0.016	-0.010	36.858	0.002	0.002	0.000	0.000	0.000	0.000
139	A	402	VAL	0	-0.012	-0.018	41.193	0.002	0.002	0.000	0.000	0.000	0.000
140	A	403	GLU	-1	-0.940	-0.964	44.750	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	404	SER	0	0.006	-0.015	42.400	0.000	0.000	0.000	0.000	0.000	0.000
142	A	405	LEU	0	-0.063	-0.027	43.258	0.001	0.001	0.000	0.000	0.000	0.000
143	A	406	SER	0	-0.038	-0.020	45.939	0.002	0.002	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.051	-0.023	45.910	0.001	0.001	0.000	0.000	0.000	0.000
145	A	408	LYS	1	0.927	0.953	48.375	0.013	0.013	0.000	0.000	0.000	0.000
146	A	409	ASN	0	-0.001	-0.001	47.243	0.002	0.002	0.000	0.000	0.000	0.000
147	A	410	PRO	0	0.081	0.033	47.509	0.000	0.000	0.000	0.000	0.000	0.000
148	A	411	SER	0	0.026	0.011	44.084	0.002	0.002	0.000	0.000	0.000	0.000
149	A	412	VAL	0	0.001	0.025	42.735	0.001	0.001	0.000	0.000	0.000	0.000
150	A	413	LYS	1	0.876	0.965	42.928	0.002	0.002	0.000	0.000	0.000	0.000
151	A	414	SER	0	-0.034	-0.028	43.396	0.001	0.001	0.000	0.000	0.000	0.000
152	A	415	GLU	-1	-0.728	-0.850	37.609	0.008	0.008	0.000	0.000	0.000	0.000
153	A	416	THR	0	-0.033	-0.012	38.651	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	417	ALA	0	0.020	0.005	39.488	0.001	0.001	0.000	0.000	0.000	0.000
155	A	418	LEU	0	0.006	0.005	37.455	0.002	0.002	0.000	0.000	0.000	0.000
156	A	419	PHE	0	-0.057	-0.025	32.330	0.002	0.002	0.000	0.000	0.000	0.000
157	A	420	ILE	0	0.016	0.007	34.965	0.001	0.001	0.000	0.000	0.000	0.000
158	A	421	ALA	0	0.027	0.021	36.266	0.002	0.002	0.000	0.000	0.000	0.000
159	A	422	ARG	1	0.859	0.897	31.624	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	423	ALA	0	0.015	0.018	31.633	0.004	0.004	0.000	0.000	0.000	0.000
161	A	424	LEU	0	0.016	0.016	32.011	0.002	0.002	0.000	0.000	0.000	0.000
162	A	425	THR	0	-0.085	-0.036	30.953	0.005	0.005	0.000	0.000	0.000	0.000
163	A	426	ARG	1	0.909	0.941	24.997	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	427	THR	0	0.011	0.005	29.227	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	428	GLN	0	0.041	0.010	28.191	0.005	0.005	0.000	0.000	0.000	0.000
166	A	429	PRO	0	0.081	0.027	32.365	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	430	THR	0	-0.020	-0.019	34.088	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	431	ALA	0	-0.044	-0.010	33.649	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	432	LEU	0	-0.002	0.000	35.762	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	433	ASN	0	0.012	0.020	39.248	0.002	0.002	0.000	0.000	0.000	0.000
171	A	434	LYS	1	1.017	0.981	42.416	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	435	LYS	1	0.969	0.980	45.900	0.008	0.008	0.000	0.000	0.000	0.000
173	A	436	LEU	0	0.062	0.047	39.144	0.001	0.001	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.039	0.028	42.249	0.000	0.000	0.000	0.000	0.000	0.000
175	A	438	LYS	1	0.940	0.971	44.145	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	439	LEU	0	0.014	0.040	44.793	0.001	0.001	0.000	0.000	0.000	0.000
177	A	440	LEU	0	0.053	0.021	39.890	0.000	0.000	0.000	0.000	0.000	0.000
178	A	441	THR	0	0.001	-0.011	44.547	0.001	0.001	0.000	0.000	0.000	0.000
179	A	442	THR	0	-0.046	-0.041	46.712	0.000	0.000	0.000	0.000	0.000	0.000
180	A	443	SER	0	-0.059	-0.042	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	444	LEU	0	0.021	0.009	42.278	0.000	0.000	0.000	0.000	0.000	0.000
182	A	445	VAL	0	0.025	0.012	46.870	0.001	0.001	0.000	0.000	0.000	0.000
183	A	446	LYS	1	0.920	0.964	50.158	0.002	0.002	0.000	0.000	0.000	0.000
184	A	447	THR	0	0.020	-0.008	47.133	0.000	0.000	0.000	0.000	0.000	0.000
185	A	448	LEU	0	-0.052	-0.014	48.016	0.001	0.001	0.000	0.000	0.000	0.000
186	A	449	ASN	0	-0.052	-0.039	50.099	0.002	0.002	0.000	0.000	0.000	0.000
187	A	450	GLU	-1	-0.849	-0.899	51.307	0.000	0.000	0.000	0.000	0.000	0.000
188	A	451	PRO	0	-0.016	-0.022	53.472	0.001	0.001	0.000	0.000	0.000	0.000
189	A	452	ASP	-1	-0.841	-0.906	49.537	0.007	0.007	0.000	0.000	0.000	0.000
190	A	453	PRO	0	0.001	-0.020	50.569	0.001	0.001	0.000	0.000	0.000	0.000
191	A	454	THR	0	0.045	0.014	44.729	0.002	0.002	0.000	0.000	0.000	0.000
192	A	455	VAL	0	-0.029	-0.008	45.920	0.001	0.001	0.000	0.000	0.000	0.000
193	A	456	ARG	1	0.813	0.920	46.684	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	457	ASP	-1	-0.773	-0.876	45.274	0.018	0.018	0.000	0.000	0.000	0.000
195	A	458	SER	0	0.013	0.021	42.231	0.001	0.001	0.000	0.000	0.000	0.000
196	A	459	SER	0	-0.010	-0.014	42.588	0.000	0.000	0.000	0.000	0.000	0.000
197	A	460	ALA	0	-0.014	-0.006	44.570	0.000	0.000	0.000	0.000	0.000	0.000
198	A	461	GLU	-1	-0.896	-0.956	37.791	0.027	0.027	0.000	0.000	0.000	0.000
199	A	462	ALA	0	-0.019	-0.004	39.806	0.002	0.002	0.000	0.000	0.000	0.000
200	A	463	LEU	0	0.011	-0.006	40.876	0.000	0.000	0.000	0.000	0.000	0.000
201	A	464	GLY	0	0.022	0.016	42.532	0.001	0.001	0.000	0.000	0.000	0.000
202	A	465	THR	0	-0.034	-0.039	35.893	0.004	0.004	0.000	0.000	0.000	0.000
203	A	466	LEU	0	-0.015	-0.004	38.494	0.001	0.001	0.000	0.000	0.000	0.000
204	A	467	ILE	0	-0.020	-0.004	40.341	0.000	0.000	0.000	0.000	0.000	0.000
205	A	468	LYS	1	0.783	0.886	36.879	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	469	LEU	0	-0.079	-0.023	34.207	0.002	0.002	0.000	0.000	0.000	0.000
207	A	470	MET	0	-0.041	-0.010	37.523	0.000	0.000	0.000	0.000	0.000	0.000
208	A	471	GLY	0	0.019	0.017	40.479	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	472	ASP	-1	-0.754	-0.893	42.707	0.023	0.023	0.000	0.000	0.000	0.000
210	A	473	LYS	1	0.920	0.954	46.140	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	474	ALA	0	0.003	0.015	44.480	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	475	VAL	0	0.018	0.002	43.636	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	476	THR	0	0.018	0.016	46.890	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	477	PRO	0	-0.026	-0.013	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	478	LEU	0	-0.074	-0.044	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	479	LEU	0	-0.017	-0.018	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	480	ALA	0	-0.020	0.003	52.002	0.001	0.001	0.000	0.000	0.000	0.000
218	A	481	ASP	-1	-0.908	-0.946	55.503	0.008	0.008	0.000	0.000	0.000	0.000
219	A	482	VAL	0	-0.077	-0.030	51.495	0.000	0.000	0.000	0.000	0.000	0.000
220	A	483	ASP	-1	-0.806	-0.898	54.811	0.013	0.013	0.000	0.000	0.000	0.000
221	A	484	PRO	0	0.077	0.000	54.924	0.001	0.001	0.000	0.000	0.000	0.000
222	A	485	LEU	0	0.000	0.012	54.467	0.001	0.001	0.000	0.000	0.000	0.000
223	A	486	LYS	1	0.836	0.917	51.789	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	487	MET	0	0.030	0.014	50.253	0.001	0.001	0.000	0.000	0.000	0.000
225	A	488	ALA	0	0.013	0.016	49.693	0.002	0.002	0.000	0.000	0.000	0.000
226	A	489	LYS	1	0.958	0.985	47.881	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	490	ILE	0	0.019	0.016	45.489	0.002	0.002	0.000	0.000	0.000	0.000
228	A	491	LYS	1	0.837	0.887	44.744	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	492	GLU	-1	-0.834	-0.892	44.670	0.032	0.032	0.000	0.000	0.000	0.000
230	A	493	CYS	0	-0.062	-0.028	41.540	0.003	0.003	0.000	0.000	0.000	0.000
231	A	494	GLN	0	-0.007	-0.003	40.355	0.001	0.001	0.000	0.000	0.000	0.000
232	A	495	GLU	-1	-0.976	-0.980	40.036	0.041	0.041	0.000	0.000	0.000	0.000
233	A	496	LYS	1	0.855	0.914	38.384	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	497	ALA	0	0.006	0.032	36.249	0.003	0.003	0.000	0.000	0.000	0.000
235	A	498	GLU	-1	-0.834	-0.906	31.128	0.075	0.075	0.000	0.000	0.000	0.000
236	A	499	ILE	0	-0.041	-0.026	31.650	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	500	LYS	1	0.808	0.892	26.662	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	501	ILE	0	-0.041	0.012	26.671	0.006	0.006	0.000	0.000	0.000	0.000
239	A	502	LYS	1	0.979	0.982	27.009	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	503	VAL	0	0.045	0.021	28.845	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	504	ALA	0	-0.033	0.002	29.835	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:264:GLY)